fprintf(fp, "bonds:");
for (i = 0; i < nrbond; i++)
{
- fprintf(fp, " %u-%u (%g)",
+ fprintf(fp, " %d-%d (%g)",
bonds[i].AI+1, bonds[i].AJ+1, bonds[i].c);
}
fprintf(fp, "\n");
fprintf(fp, "angles:");
for (i = 0; i < nrang; i++)
{
- fprintf(fp, " %u-%u-%u (%g)",
+ fprintf(fp, " %d-%d-%d (%g)",
angles[i].AI+1, angles[i].AJ+1,
angles[i].AK+1, angles[i].c);
}
fprintf(fp, "idihs:");
for (i = 0; i < nridih; i++)
{
- fprintf(fp, " %u-%u-%u-%u (%g)",
+ fprintf(fp, " %d-%d-%d-%d (%g)",
idihs[i].AI+1, idihs[i].AJ+1,
idihs[i].AK+1, idihs[i].AL+1, idihs[i].c);
}
int i;
for (i = 0; i < 4; i++)
{
- fprintf(debug, "atom %u type %s ",
+ fprintf(debug, "atom %d type %s ",
param->a[i]+1,
get_atomtype_name_AB(&at->atom[param->a[i]], atype));
}
if (debug)
{
- fprintf(debug, "params for vsite3 %u: %g %g\n",
+ fprintf(debug, "params for vsite3 %d: %g %g\n",
param->AI+1, param->C0, param->C1);
}
if (debug)
{
- fprintf(debug, "params for vsite3fd %u: %g %g\n",
+ fprintf(debug, "params for vsite3fd %d: %g %g\n",
param->AI+1, param->C0, param->C1);
}
return bError;
if (debug)
{
- fprintf(debug, "params for vsite3fad %u: %g %g\n",
+ fprintf(debug, "params for vsite3fad %d: %g %g\n",
param->AI+1, param->C0, param->C1);
}
return bError;
int i;
for (i = 0; i < 4; i++)
{
- fprintf(debug, "atom %u type %s ",
+ fprintf(debug, "atom %d type %s ",
param->a[i]+1, get_atomtype_name_AB(&at->atom[param->a[i]], atype));
}
fprintf(debug, "\n");
}
if (debug)
{
- fprintf(debug, "params for vsite3out %u: %g %g %g\n",
+ fprintf(debug, "params for vsite3out %d: %g %g %g\n",
param->AI+1, param->C0, param->C1, param->C2);
}
return bError;
param->C2 = -bij;
if (debug)
{
- fprintf(debug, "params for vsite4fd %u: %g %g %g\n",
+ fprintf(debug, "params for vsite4fd %d: %g %g %g\n",
param->AI+1, param->C0, param->C1, param->C2);
}
}
if (debug)
{
- fprintf(debug, "params for vsite4fdn %u: %g %g %g\n",
+ fprintf(debug, "params for vsite4fdn %d: %g %g %g\n",
param->AI+1, param->C0, param->C1, param->C2);
}
}
if (debug)
{
fprintf(debug, "Found %d bonds, %d angles and %d idihs "
- "for virtual site %u (%s)\n", nrbond, nrang, nridih,
+ "for virtual site %d (%s)\n", nrbond, nrang, nridih,
plist[ftype].param[i].AI+1,
interaction_function[ftype].longname);
print_bad(debug, nrbond, bonds, nrang, angles, nridih, idihs);
atom = ps->param[i].a[k];
if (vsite_type[atom] != NOTSET)
{
- fprintf(stderr, "ERROR: Cannot have constraint (%u-%u) with virtual site (%u)\n",
+ fprintf(stderr, "ERROR: Cannot have constraint (%d-%d) with virtual site (%d)\n",
ps->param[i].AI+1, ps->param[i].AJ+1, atom+1);
n++;
}
nvsite = 0;
if (debug)
{
- fprintf(debug, "constr %u %u:", ps->param[i].AI+1, ps->param[i].AJ+1);
+ fprintf(debug, "constr %d %d:", ps->param[i].AI+1, ps->param[i].AJ+1);
}
for (k = 0; (k < 2) && !bKeep && !bRemove; k++)
{
}
if (debug)
{
- fprintf(debug, "dih w. vsite: %u %u %u %u\n",
+ fprintf(debug, "dih w. vsite: %d %d %d %d\n",
ps->param[i].AI+1, ps->param[i].AJ+1,
ps->param[i].AK+1, ps->param[i].AL+1);
- fprintf(debug, "vsite %u from: %u %u %u\n",
+ fprintf(debug, "vsite %d from: %d %d %d\n",
atom+1, vsiteatoms[0]+1, vsiteatoms[1]+1, vsiteatoms[2]+1);
}
}
bKeep = TRUE;
if (debug)
{
- fprintf(debug, "unused atom in dih: %u\n", atom+1);
+ fprintf(debug, "unused atom in dih: %d\n", atom+1);
}
}
}